NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629681 |
5y7l   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y7l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.340
_Stereo_assign_list.Total_e_high_states 10.184
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 2 ASP QB 63 no 35.0 97.8 0.062 0.063 0.001 6 0 no 0.094 0 0
1 3 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 LEU QD 99 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.178 0 0
1 4 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLN QE 81 no 85.0 99.5 1.066 1.071 0.005 3 0 no 0.168 0 0
1 4 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 9 ASN QD 46 no 95.0 100.0 0.026 0.026 0.000 8 4 no 0.000 0 0
1 10 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 VAL QG 4 no 90.0 97.5 0.565 0.580 0.015 16 0 no 0.174 0 0
1 13 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 14 no 75.0 99.9 0.025 0.025 0.000 12 0 no 0.025 0 0
1 15 VAL QG 45 no 100.0 0.4 0.000 0.000 0.000 8 4 no 0.064 0 0
1 16 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 27 no 100.0 0.0 0.000 0.030 0.030 10 4 no 0.189 0 0
1 17 GLN QE 9 no 100.0 0.0 0.000 0.031 0.031 14 8 no 0.189 0 0
1 20 GLU QG 13 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.136 0 0
1 23 GLU QG 25 no 25.0 82.3 0.021 0.026 0.005 10 0 no 0.226 0 0
1 24 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 GLY QA 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.057 0 0
1 31 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 34 GLY QA 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.084 0 0
1 36 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 37 GLN QB 16 no 100.0 0.0 0.000 0.018 0.018 12 4 no 0.184 0 0
1 37 GLN QE 26 no 70.0 45.7 0.016 0.034 0.018 10 4 no 0.184 0 0
1 37 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 VAL QG 7 no 100.0 0.0 0.000 0.012 0.012 14 0 no 0.202 0 0
1 42 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.024 0 0
1 44 TYR QB 24 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.178 0 0
1 45 VAL QG 1 no 95.0 100.0 0.193 0.193 0.000 24 4 no 0.000 0 0
1 46 ASN QB 8 no 100.0 0.0 0.000 0.021 0.021 14 4 no 0.158 0 0
1 46 ASN QD 2 no 100.0 98.9 0.502 0.507 0.005 18 4 no 0.191 0 0
1 47 ASN QB 5 no 95.0 100.0 0.028 0.028 0.000 16 4 no 0.000 0 0
1 49 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0
1 53 ARG QD 94 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.134 0 0
1 53 ARG QG 100 no 5.0 33.5 0.000 0.000 0.000 1 0 no 0.018 0 0
1 55 LEU QB 3 no 55.0 100.0 0.035 0.035 0.000 16 0 no 0.000 0 0
1 56 LEU QB 39 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.288 0 0
1 57 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 58 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 76 no 95.0 99.1 0.331 0.334 0.003 4 0 no 0.092 0 0
1 60 GLU QB 75 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.102 0 0
1 62 GLN QB 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0
1 62 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QD 38 no 100.0 99.9 2.866 2.867 0.002 8 0 no 0.062 0 0
1 64 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 PRO QB 36 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.177 0 0
1 67 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 CYS QB 21 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.130 0 0
1 71 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 72 ILE QG 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 74 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 CYS QB 55 no 40.0 92.7 0.012 0.013 0.001 6 0 no 0.111 0 0
1 76 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ARG QB 53 no 70.0 60.9 0.029 0.047 0.018 6 0 no 0.225 0 0
1 78 GLU QG 70 no 15.0 42.8 0.003 0.008 0.004 4 0 no 0.175 0 0
1 79 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASN QB 35 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.163 0 0
1 83 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 34 no 100.0 100.0 0.070 0.070 0.000 8 0 no 0.000 0 0
1 87 MET QB 33 no 80.0 98.3 0.068 0.069 0.001 8 0 no 0.096 0 0
1 88 ASN QB 52 no 70.0 88.2 0.075 0.085 0.010 6 0 no 0.141 0 0
1 89 TRP QB 19 no 100.0 100.0 0.238 0.238 0.000 10 0 no 0.000 0 0
1 90 GLN QE 51 no 100.0 99.9 1.242 1.244 0.002 6 0 no 0.088 0 0
1 91 GLN QB 18 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.126 0 0
1 92 TYR QB 11 no 50.0 98.3 0.049 0.050 0.001 12 0 no 0.072 0 0
1 93 TRP QB 6 no 85.0 19.2 0.001 0.005 0.004 14 0 no 0.117 0 0
1 95 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 PRO QG 85 no 100.0 99.8 1.717 1.719 0.003 2 0 no 0.091 0 0
1 102 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 105 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 107 ASN QB 49 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.142 0 0
1 108 GLN QB 30 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.154 0 0
1 109 HIS QB 29 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.111 0 0
1 110 GLN QB 67 no 15.0 3.8 0.000 0.009 0.009 4 0 no 0.118 0 0
1 111 ARG QB 84 no 100.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 111 ARG QD 83 no 80.0 97.4 0.523 0.537 0.014 2 0 no 0.236 0 0
1 112 PRO QB 48 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.102 0 0
1 113 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QB 44 no 50.0 61.9 0.038 0.062 0.023 8 4 no 0.216 0 0
1 116 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 117 LEU QD 66 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.124 0 0
1 118 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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